{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase编号: 777497
• 分子式: C25H24ClN5S
• 平均质量: 462.00956
• 单一同位素质量: 461.14409447
• SMILES: n1(c(nnc1SCc1ccncc1)CN(C/C=C/c1ccccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H24ClN5S/c1-30(16-6-9-20-7-3-2-4-8-20)18-24-28-29-25(32-19-21-12-14-27-15-13-21)31(24)23-11-5-10-22(26)17-23/h2-15,17H,16,18-19H2,1H3/b9-6+
• InChIKey: VNLOLNXAUPKECJ-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• 别名: (2E)-N-({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-N-methyl-3-phenyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4167924
• LogD (pH = 7.4): 5.404836
• Log P: 5.444445
• 摩尔折射率: 146.5654 cm^3
• 极化性: 52.18539 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -6.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9